CAS RN: 146900-55-2
Triptobenzene H
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS146900-55-2
- Purity/Analytical Methods: >99.0%
146900-55-2 / (4aS,10aS)-5-hydroxy-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
Basic Information
CAS
146900-55-2
Multi CAS
No
Molecular Formula
C21H28O4
Molecular Weight
344.400000
Exact Mass
344.198759
SMILES
CC1=C(CC[C@]2([C@H]1CCC3=C(C(=CC(=C32)O)C(C)C)OC)C)C(=O)O
InChI
InChI=1S/C21H28O4/c1-11(2)15-10-17(22)18-14(19(15)25-5)6-7-16-12(3)13(20(23)24)8-9-21(16,18)4/h10-11,16,22H,6-9H2,1-5H3,(H,23,24)/t16-,21-/m0/s1
InChIKey
NZQIHCWNAMEWEW-KKSFZXQISA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
97.48
TPSA
66.76
LogP / Solubility
WLOGP
4.54
MLOGP
4.01
XLogP3
4.5
Consensus LogP
4.35
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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